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首页> 外文期刊>Journal of computational and theoretical nanoscience >Interaction of meso-Tetraphenylporphines with C_(60)Fullerene: Comparison of Several Density Functional Theory Functionals Implemented in DMoI3 Module
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Interaction of meso-Tetraphenylporphines with C_(60)Fullerene: Comparison of Several Density Functional Theory Functionals Implemented in DMoI3 Module

机译：富含C_（60）富勒烯的中间四苯基苯胺的相互作用：DMOI3模块中实现的几个密度泛函理论功能的比较

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摘要

We performed DFT calculations of noncovalently bonded complexes (or dyads) of metal-free meso-tetraphenylporphine H_2TPP and its complexes Co(II)TPP and Ni(II)TPP with fullerene C_(60),using PW91, PBE and BLYP functionals of general gradient approximation (GGA), as well as PWC and VWN functionals of local density approximation (LDA) implemented in the DMoI3 module of Materials Studio package, in conjunction with the DNP basis set. The results obtained are analyzed in order to estimate how realistic they are, what differences and similarities they have. We found that none of five functionals tested matches well enough the experimentally observed separations between porphyrin and fullerene units; the experimental separations turn to be in between those calculated by PW91 and PBE GGA and those obtained by PWC and VWN LDA. BLYP produces totally unrealistic values for all the dyads, reaching almost 5 A in the case of NiTPP + C_(60) . Laser desorption/ionization time-of-flight (LDI-TOF) mass spectrometry of mechanical porphyrin/fullerene mixtures was employed to roughly estimate relative stability of the porphyrin-C_(60)dyads. In the case of H_2TPP +C_(60) and NiTPP +C_(60) we observed much weaker complexation (estimated as the dyad peak intensity attributed to the intensity of porphyrin peak) as compared to the case of CoTPP+ C_(60). Apparently, the closed-shell systems behave similarly to each other and different to the paramagnetic Co complex, which matches better the formation energies found from LDA calculations.
机译：我们使用PW91，PBE和BLYP官员的PW91，PBE和BLYP功能进行了使用无金属的中间体 - 四苯基H_2TPP及其复合物CO（II）TPP和Ni（II）TPP的非共价键合复合物（或二元）的DFT计算梯度近似（GGA），以及在材料工作室包的DMOI3模块中实现的局部密度近似（LDA）的PWC和VWN功能，与DNP基础集合在一起。分析所得结果以估计它们的现实程度，它们具有哪些差异和相似之处。我们发现，测试的五个功能都没有足够好地与卟啉和富勒烯单元之间的实验观察到的分离相匹配;实验分离转向PW91和PBE GGA计算的那些，并通过PWC和VWN LDA获得的那些。 BLYP为所有二元产生完全不切实际的值，在NITPP + C_（60）的情况下达到近5A。使用机械卟啉/富勒烯混合物的激光解吸/电离飞行时间（LDI-TOF）质谱法粗略估计卟啉-C_（60）二元的相对稳定性。在H_2TPP + C_（60）和NITPP + C_（60）的情况下，与COTPP + C_（60）的情况相比，我们观察到较弱的络合（估计归因于卟啉峰强度的二元峰值强度）。显然，闭合壳系统彼此类似地行事，并且与顺磁CO复合物不同，该CO复合物匹配从LDA计算中发现的形成能量。

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